Molecule

ID:2257

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₄O₂
Molecular Mass
336.3877
Exact Mass
336.1586259
Charge
0
InChI
InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
InChIKey
WCFWDBPDMBXMTQ-UHFFFAOYSA-N
Canonic Smiles
[O-]c1c(cccc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)OC1CCCC1
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)c1cccc(OC2CCCC2)c1[O-])C(=[NH2+])N
Calculated Properties
JChem
Acid pKa
9.142902
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.6844189
LogD (pH = 7.4)
1.241629
Log P
2.716498
Molar Refractivity
127.9502
Polarizability
38.389664
Polar Surface Area
112.58
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.14
LOG S
-4.9
Solubility (Water)
4.88e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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